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Details

Stereochemistry ABSOLUTE
Molecular Formula C28H27N6O7
Molecular Weight 559.55
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 1

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R)-6-(2-(4-CYANOANILINO)-4-(4-((E)-2-CYANOVINYL)-2,6-DIMETHYL-ANILINO)PYRIMIDIN-1-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

CC1=CC(\C=C\C#N)=CC(C)=C1NC2=NC(NC3=CC=C(C=C3)C#N)=[N+](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2

InChI

InChIKey=XMHLXDOUGDROTJ-ZJLTYCLESA-O
InChI=1S/C28H26N6O7/c1-15-12-18(4-3-10-29)13-16(2)21(15)32-20-9-11-34(28(33-20)31-19-7-5-17(14-30)6-8-19)41-27-24(37)22(35)23(36)25(40-27)26(38)39/h3-9,11-13,22-25,27,35-37H,1-2H3,(H2,31,32,33,38,39)/p+1/b4-3+/t22-,23-,24+,25-,27-/m0/s1

HIDE SMILES / InChI

Molecular Formula C28H27N6O7
Molecular Weight 559.55
Charge 1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:28:36 UTC 2023
Edited
by admin
on Thu Jul 06 20:28:36 UTC 2023
Record UNII
B3FBF4C3FH
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R)-6-(2-(4-CYANOANILINO)-4-(4-((E)-2-CYANOVINYL)-2,6-DIMETHYL-ANILINO)PYRIMIDIN-1-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
RILPIVIRINE METABOLITE 15
Common Name English
Code System Code Type Description
FDA UNII
B3FBF4C3FH
Created by admin on Thu Jul 06 20:28:36 UTC 2023 , Edited by admin on Thu Jul 06 20:28:36 UTC 2023
PRIMARY
PUBCHEM
156596703
Created by admin on Thu Jul 06 20:28:36 UTC 2023 , Edited by admin on Thu Jul 06 20:28:36 UTC 2023
PRIMARY
Related Record Type Details
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